3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate)

C30H30F6MnN4O6S2 — CID 139147214

IUPAC3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc2cc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3cc4ccccc4cn3)ncc2c1
InChIInChI=1S/C28H30N4.2CHF3O3S.Mn/c1-3-9-23-17-29-25(15-21(23)7-1)19-31-13-5-11-27(31)28-12-6-14-32(28)20-26-16-22-8-2-4-10-24(22)18-30-26;2*2-1(3,4)8(5,6)7;/h1-4,7-10,15-18,27-28H,5-6,11-14,19-20H2;2*(H,5,6,7);/q;;;+2/p-2/t27-,28-;;;/m0.../s1
InChIKeyHFSJNPGPUFGQNG-HVVJQNAGSA-L
MW775.65 g/mol
LogP5.51
Rot. Bonds5

About 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate)

3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate) (PubChem CID 139147214) has the molecular formula C30H30F6MnN4O6S2 and a molecular weight of 775.65 g/mol. Its IUPAC name is 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate)
PubChem CID139147214
Molecular FormulaC30H30F6MnN4O6S2
Molecular Weight775.65 g/mol
Exact Mass775.09
IUPAC Name3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc2cc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3cc4ccccc4cn3)ncc2c1
InChIInChI=1S/C28H30N4.2CHF3O3S.Mn/c1-3-9-23-17-29-25(15-21(23)7-1)19-31-13-5-11-27(31)28-12-6-14-32(28)20-26-16-22-8-2-4-10-24(22)18-30-26;2*2-1(3,4)8(5,6)7;/h1-4,7-10,15-18,27-28H,5-6,11-14,19-20H2;2*(H,5,6,7);/q;;;+2/p-2/t27-,28-;;;/m0.../s1
InChIKeyHFSJNPGPUFGQNG-HVVJQNAGSA-L
XLogP5.51
TPSA146.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.65
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

iron(2+);2-[[(2S)-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)
CID 53350283
(R,R)-Mn(CF3-PDP)(MeCN)2(SbF6)2
CID 135121907
(R,R)-Fe(CF3-PDP)(MeCN)2(SbF6)2
CID 135121908
manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-phenyl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139038376
manganese(2+);trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-bis[(R)-naphthalen-2-yl(pyridin-2-yl)methyl]cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139038377
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
zinc;(1S,2S)-1,2-diphenylethane-1,2-diamine;trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139090116
copper;2-[[(2R)-2-[(2R)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;bis(trifluoromethanesulfonate)
CID 139135780
(2S,2'S)-1,1'-bis((3-phenylpyridin-2-yl)methyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate)
CID 139147212
(2S,2'S)-1,1'-bis((4-dimethylamino-3,5-dimethylpyridin-2-yl)methyl)-2,2'-bipyrrolidine manganese(II) bis(trifluoromethanesulfonate)
CID 139147216
N,N-bis(pyridin-2-ylmethyl)-1-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]methanamine;manganese(2+);bis(trifluoromethanesulfonate)
CID 139168628

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate) (CID 139147214) is 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1ccc2cc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3cc4ccccc4cn3)ncc2c1.
What is the InChIKey of 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate)?
The InChIKey is HFSJNPGPUFGQNG-HVVJQNAGSA-L. The full InChI is InChI=1S/C28H30N4.2CHF3O3S.Mn/c1-3-9-23-17-29-25(15-21(23)7-1)19-31-13-5-11-27(31)28-12-6-14-32(28)20-26-16-22-8-2-4-10-24(22)18-30-26;2*2-1(3,4)8(5,6)7;/h1-4,7-10,15-18,27-28H,5-6,11-14,19-20H2;2*(H,5,6,7);/q;;;+2/p-2/t27-,28-;;;/m0.../s1.
What are the key properties of 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate)?
3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate) has a molecular weight of 775.65 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(2S)-1-(isoquinolin-3-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]isoquinoline;manganese(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139147214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).